Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

Fadwa El-Mellouhi, Normand Mousseau, Pablo Ordejón

Research output: Contribution to journalArticle

73 Citations (Scopus)

Abstract

We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting from a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.40 eV in agreement with experimental results. Competing mechanisms are identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

Original languageEnglish
Article number205202
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number20
DOIs
Publication statusPublished - 1 Nov 2004
Externally publishedYes

Fingerprint

Silicon
Vacancies
sampling
Sampling
silicon
Dangling bonds
Energy barriers
retraining
Crystalline materials
configurations
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations. / El-Mellouhi, Fadwa; Mousseau, Normand; Ordejón, Pablo.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 70, No. 20, 205202, 01.11.2004.

Research output: Contribution to journalArticle

@article{b1daf44d81964924a86b6a092ad0e7b6,
title = "Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations",
abstract = "We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting from a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.40 eV in agreement with experimental results. Competing mechanisms are identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.",
author = "Fadwa El-Mellouhi and Normand Mousseau and Pablo Ordej{\'o}n",
year = "2004",
month = "11",
day = "1",
doi = "10.1103/PhysRevB.70.205202",
language = "English",
volume = "70",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

AU - El-Mellouhi, Fadwa

AU - Mousseau, Normand

AU - Ordejón, Pablo

PY - 2004/11/1

Y1 - 2004/11/1

N2 - We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting from a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.40 eV in agreement with experimental results. Competing mechanisms are identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

AB - We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting from a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.40 eV in agreement with experimental results. Competing mechanisms are identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

UR - http://www.scopus.com/inward/record.url?scp=42749098527&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=42749098527&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.70.205202

DO - 10.1103/PhysRevB.70.205202

M3 - Article

VL - 70

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 20

M1 - 205202

ER -